3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide

C17H14Cl2N2O4 — CID 67786419

IUPAC3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)c1cc(Cl)cc(Cl)c1)[n+]2[O-]
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-2-3-14-15(9-13)25-16(21(14)23)4-5-20-17(22)10-6-11(18)8-12(19)7-10/h2-3,6-9H,4-5H2,1H3,(H,20,22)
InChIKeyQFFBOTPBABMDBV-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.35
Rot. Bonds5

About 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide

3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide (PubChem CID 67786419) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
PubChem CID67786419
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)c1cc(Cl)cc(Cl)c1)[n+]2[O-]
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-2-3-14-15(9-13)25-16(21(14)23)4-5-20-17(22)10-6-11(18)8-12(19)7-10/h2-3,6-9H,4-5H2,1H3,(H,20,22)
InChIKeyQFFBOTPBABMDBV-UHFFFAOYSA-N
XLogP3.35
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
CID 67787096
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
CID 67786877
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
CID 67786341
3,5-dichloro-N-propylbenzamide
CID 2767298
N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide
CID 67786615
3-chloro-5-methoxy-N-[2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122824
4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 113098173
3-chloro-5-methoxy-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 146122787
N-[2-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 110787720
3,5-dichloro-N-(2-methylsulfonylethyl)benzamide
CID 47230479
3-chloro-N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 112993552
N-[2-(4-aminophenoxy)ethyl]-3,5-dichlorobenzamide
CID 61031479

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide (CID 67786419) is 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide is COc1ccc2c(c1)oc(CCNC(=O)c1cc(Cl)cc(Cl)c1)[n+]2[O-].
What is the InChIKey of 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide?
The InChIKey is QFFBOTPBABMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-24-13-2-3-14-15(9-13)25-16(21(14)23)4-5-20-17(22)10-6-11(18)8-12(19)7-10/h2-3,6-9H,4-5H2,1H3,(H,20,22).
What are the key properties of 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide?
3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide has a molecular weight of 381.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide is sourced from PubChem (CID 67786419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).